SELECT

• Genetic algorithm for selecting diverse and "drug-like" multicomponent combinatorial libraries

• Encoding
  • each chromosome represents a combinatorial library
  • each chromosome is partitioned into sections; one for each reactant pool
  • number of genes in a partition equals number of reactants required from the corresponding pool
  • genes are integers representing reactant numbers
  

• Genetic Operators
  • crossover and mutation ensuring unique reactant numbers

• Decoding
  • enumerate library
  • apply multicomponent fitness function

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